1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride

C10H15Cl3N2S — CID 120834380

IUPAC1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride
SMILESCl.Clc1scc(CN2CCCNCC2)c1Cl
InChIInChI=1S/C10H14Cl2N2S.ClH/c11-9-8(7-15-10(9)12)6-14-4-1-2-13-3-5-14;/h7,13H,1-6H2;1H
InChIKeyXPAHLVRZHAYZJG-UHFFFAOYSA-N
MW301.67 g/mol
LogP3.27
Rot. Bonds2

About 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride

1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride (PubChem CID 120834380) has the molecular formula C10H15Cl3N2S and a molecular weight of 301.67 g/mol. Its IUPAC name is 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride
PubChem CID120834380
Molecular FormulaC10H15Cl3N2S
Molecular Weight301.67 g/mol
Exact Mass300.00
IUPAC Name1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride
SMILESCl.Clc1scc(CN2CCCNCC2)c1Cl
InChIInChI=1S/C10H14Cl2N2S.ClH/c11-9-8(7-15-10(9)12)6-14-4-1-2-13-3-5-14;/h7,13H,1-6H2;1H
InChIKeyXPAHLVRZHAYZJG-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.67
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339
1-[(4,5-dichlorothiophen-3-yl)methyl]-2-methylpiperazine;hydrochloride
CID 120837125
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride
CID 120834301
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
CID 61058216
1-[(4,5-dichlorothiophen-3-yl)methyl]-3,5-dimethylpiperazine
CID 120840112
1-[1-[(4,5-dichlorothiophen-3-yl)methyl]piperidin-4-yl]ethanamine
CID 120838226
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
CID 62471077
1-[(3-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 120833625
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride (CID 120834380) is 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride is Cl.Clc1scc(CN2CCCNCC2)c1Cl.
What is the InChIKey of 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride?
The InChIKey is XPAHLVRZHAYZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2S.ClH/c11-9-8(7-15-10(9)12)6-14-4-1-2-13-3-5-14;/h7,13H,1-6H2;1H.
What are the key properties of 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride?
1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride has a molecular weight of 301.67 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dichlorothiophen-3-yl)methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 120834380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).